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Molecule
Tubeimoside I
CAS: 102040-03-9 · C63H98O29
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102040-03-9
- Molecular Formula
- C63H98O29
- Molecular Mass
- 1319.45 g/mol
Identifiers
CAS Registry Number
102040-03-9
SMILES
C[C@@H]1O[C@H]2O[C@H]3[C@@H](OC[C@H](O)[C@@H]3O)OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4
InChI Key
MCPFEAJYKIXPQF-QXJNFEKOSA-N
InChI
InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35-,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1
Names and Synonyms
- Tubeimoside I Common Name
- Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. 4′′(3)→4′′(28)-ester, (2β,3β,4α)- Synonym
- Olean-12-en-28-oic acid, 3-[[2-O-[4-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. ester, [2β,3β(S),4α]- Synonym
- Lobatoside H Synonym
- Tubeimoside I Synonym
- Tubeimoside A Synonym
- Tuberimoside 1 Synonym
- Tubeimoside 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1319.45 g/mol | CAS Common Chemistry |
| 1319.4480000000005 g/mol | RDKit | |
| 1319.448 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2COC(OC3C(O)C(O)C(OC3OC4C(O)CC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OCC(O)C(O)C9OC%10OC(C)C(OC(=O)CC(O)(C)C1)C(OC%11OCC(O)C(O)C%11O)C%10O)CCC76C)C4(C)CO)CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35-,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCPFEAJYKIXPQF-QXJNFEKOSA-N | CAS Common Chemistry |
| Name | Tubeimoside I | CAS Common Chemistry |
| Heavy Atom Count | 92 | RDKit |
| Hydrogen Bond Acceptors | 29 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 445.1900000000001 Ų | RDKit |
| 445.19 Ų | RDKit | |
| LogP | -2.6763999999999886 | RDKit |
| -2.6764 | RDKit | |
| Molar Refractivity | 306.4121999999998 cm³/mol | RDKit |
| Ring Count | 17 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9206 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 1318.6193771160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1319.45 g/mol. Edit any field — others recompute live.
